Enzymes represent an invaluable source of inspiration for improving catalytic processes. In this talk I will highlight how theory and computation, tightly integrated with experiment, help elucidate enzymatic functionalities germane to the activation of energy-relevant small molecules and how these concepts can help design selective, efficient and sustainable bio-inspired catalysts. Specifically, I will discuss how hydrogenase enzymes finely regulate electron and proton movements and how this understanding can be used to drive new electrocatalysts for H2 oxidation and production. I will also present computational results on how nitrogenase is able to store electrons and protons in the catalytic cofactor and deliver them to activate and reduce N2 and CO2.
Department of Chemistry